1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate

C17H23NO6S — CID 98010211

IUPAC1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](S(=O)(=O)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO6S/c1-17(2,3)24-16(20)18-13(15(19)23-4)10-11-14(18)25(21,22)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyVMKKKBWBTSYULL-ZIAGYGMSSA-N
MW369.44 g/mol
LogP2.36
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 98010211) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate
PubChem CID98010211
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](S(=O)(=O)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO6S/c1-17(2,3)24-16(20)18-13(15(19)23-4)10-11-14(18)25(21,22)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3/t13-,14-/m1/s1
InChIKeyVMKKKBWBTSYULL-ZIAGYGMSSA-N
XLogP2.36
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
1-O-tert-butyl 2-O,5-O-dimethyl (2R,3R,4R,5R)-3,4-bis(phenylmethoxy)pyrrolidine-1,2,5-tricarboxylate
CID 10907216
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
2-O-benzyl 1-O-tert-butyl 5-methoxypyrrolidine-1,2-dicarboxylate
CID 66985482
2-O-benzyl 1-O-tert-butyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 11313662
1-O-tert-butyl 2-O-methyl (2R,5R)-5-cyanopyrrolidine-1,2-dicarboxylate
CID 124655941
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66770853
1-O-tert-butyl 2-O-methyl (2S,5S)-5-(trifluoromethylsulfonylamino)pyrrolidine-1,2-dicarboxylate
CID 155936748
1-O-tert-butyl 2-O-methyl (2R)-5-(1,3-benzothiazol-2-yl)pyrrolidine-1,2-dicarboxylate
CID 162397423

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate (CID 98010211) is 1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1CC[C@@H](S(=O)(=O)c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is VMKKKBWBTSYULL-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-17(2,3)24-16(20)18-13(15(19)23-4)10-11-14(18)25(21,22)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-4H3/t13-,14-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 369.44 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,5R)-5-(benzenesulfonyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 98010211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).